N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide

C21H25N3O3 — CID 113107192

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
SMILESCC(c1ccccc1)N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25N3O3/c1-16(18-5-3-2-4-6-18)23-9-11-24(12-10-23)21(25)22-14-17-7-8-19-20(13-17)27-15-26-19/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyOPPCLLLZHICRJY-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.00
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide (PubChem CID 113107192) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
PubChem CID113107192
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
SMILESCC(c1ccccc1)N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25N3O3/c1-16(18-5-3-2-4-6-18)23-9-11-24(12-10-23)21(25)22-14-17-7-8-19-20(13-17)27-15-26-19/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyOPPCLLLZHICRJY-UHFFFAOYSA-N
XLogP3.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113108282
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47849124
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide (CID 113107192) is N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide is CC(c1ccccc1)N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide?
The InChIKey is OPPCLLLZHICRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(18-5-3-2-4-6-18)23-9-11-24(12-10-23)21(25)22-14-17-7-8-19-20(13-17)27-15-26-19/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113107192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).